A novel systematic absence of cross peaks-based 2D-COS approach for bilinear data

Ran Guo, Xin Zhang, An Qi He, Fei Zhang, Qing Bo Li, Zhuo Yong Zhang, Roma Tauler, Zhen Qiang Yu, Shigeaki Morita, Yi Zhuang Xu, Isao Noda, Yukihiro Ozaki, Jin Guang Wu

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

A novel approach to use two-dimensional correlation spectroscopy (2D-COS) to analyze bilinear data is proposed. A phenomenon called Systematic Absence of Cross Peaks (SACPs) is observed in a 2D asynchronous spectrum. Two theorems relevant to SACPs have been derived. The SACP-based 2D-COS method has been successfully applied on analyzing bilinear data from mixed samples (including one model system and two real systems). Implicit isolated peaks can be identified and assigned to different components based on characteristic pattern of SACPs even if the time-related profiles of different components are severely overlapped. Based on the results of SACPs, spectra of pure components can be retrieved. Identification of SACPs can still be achieved in the presence of artifacts. Thus, neither noise nor baseline drift can produce significant influence on the results obtained from the approach described in this paper. We have used several well-established chemometric methods, including N-Findr, VCA, and MCR with various initial settings, on two systems that can be successfully solved using the 2D-COS method. The chemometric methods mentioned above cannot provide correct spectra of pure components because of severe problem of rotational ambiguity derived from severe overlapping of the time-related profiles. Only when the information from SACPs in 2D-COS is used as additional constraints in MCR calculation, correct spectra can be obtained. That is to say, the SACP-based 2D-COS method provides intrinsic information which is crucial in the analysis of chromatographic-spectroscopic and analogous data even if the time-related profiles of different components overlap severely.

Original languageEnglish (US)
Article number117103
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume220
DOIs
StatePublished - Sep 5 2019
Externally publishedYes

Fingerprint

Spectroscopy
profiles
ambiguity
artifacts
theorems
spectroscopy

Keywords

  • 2D-COS
  • Bilinear data
  • Chemometrics
  • Chromatography
  • Overlapping
  • SACP

ASJC Scopus subject areas

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

Cite this

A novel systematic absence of cross peaks-based 2D-COS approach for bilinear data. / Guo, Ran; Zhang, Xin; He, An Qi; Zhang, Fei; Li, Qing Bo; Zhang, Zhuo Yong; Tauler, Roma; Yu, Zhen Qiang; Morita, Shigeaki; Xu, Yi Zhuang; Noda, Isao; Ozaki, Yukihiro; Wu, Jin Guang.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 220, 117103, 05.09.2019.

Research output: Contribution to journalArticle

Guo, R, Zhang, X, He, AQ, Zhang, F, Li, QB, Zhang, ZY, Tauler, R, Yu, ZQ, Morita, S, Xu, YZ, Noda, I, Ozaki, Y & Wu, JG 2019, 'A novel systematic absence of cross peaks-based 2D-COS approach for bilinear data', Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 220, 117103. https://doi.org/10.1016/j.saa.2019.05.008
Guo, Ran ; Zhang, Xin ; He, An Qi ; Zhang, Fei ; Li, Qing Bo ; Zhang, Zhuo Yong ; Tauler, Roma ; Yu, Zhen Qiang ; Morita, Shigeaki ; Xu, Yi Zhuang ; Noda, Isao ; Ozaki, Yukihiro ; Wu, Jin Guang. / A novel systematic absence of cross peaks-based 2D-COS approach for bilinear data. In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2019 ; Vol. 220.
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abstract = "A novel approach to use two-dimensional correlation spectroscopy (2D-COS) to analyze bilinear data is proposed. A phenomenon called Systematic Absence of Cross Peaks (SACPs) is observed in a 2D asynchronous spectrum. Two theorems relevant to SACPs have been derived. The SACP-based 2D-COS method has been successfully applied on analyzing bilinear data from mixed samples (including one model system and two real systems). Implicit isolated peaks can be identified and assigned to different components based on characteristic pattern of SACPs even if the time-related profiles of different components are severely overlapped. Based on the results of SACPs, spectra of pure components can be retrieved. Identification of SACPs can still be achieved in the presence of artifacts. Thus, neither noise nor baseline drift can produce significant influence on the results obtained from the approach described in this paper. We have used several well-established chemometric methods, including N-Findr, VCA, and MCR with various initial settings, on two systems that can be successfully solved using the 2D-COS method. The chemometric methods mentioned above cannot provide correct spectra of pure components because of severe problem of rotational ambiguity derived from severe overlapping of the time-related profiles. Only when the information from SACPs in 2D-COS is used as additional constraints in MCR calculation, correct spectra can be obtained. That is to say, the SACP-based 2D-COS method provides intrinsic information which is crucial in the analysis of chromatographic-spectroscopic and analogous data even if the time-related profiles of different components overlap severely.",
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AU - He, An Qi

AU - Zhang, Fei

AU - Li, Qing Bo

AU - Zhang, Zhuo Yong

AU - Tauler, Roma

AU - Yu, Zhen Qiang

AU - Morita, Shigeaki

AU - Xu, Yi Zhuang

AU - Noda, Isao

AU - Ozaki, Yukihiro

AU - Wu, Jin Guang

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AB - A novel approach to use two-dimensional correlation spectroscopy (2D-COS) to analyze bilinear data is proposed. A phenomenon called Systematic Absence of Cross Peaks (SACPs) is observed in a 2D asynchronous spectrum. Two theorems relevant to SACPs have been derived. The SACP-based 2D-COS method has been successfully applied on analyzing bilinear data from mixed samples (including one model system and two real systems). Implicit isolated peaks can be identified and assigned to different components based on characteristic pattern of SACPs even if the time-related profiles of different components are severely overlapped. Based on the results of SACPs, spectra of pure components can be retrieved. Identification of SACPs can still be achieved in the presence of artifacts. Thus, neither noise nor baseline drift can produce significant influence on the results obtained from the approach described in this paper. We have used several well-established chemometric methods, including N-Findr, VCA, and MCR with various initial settings, on two systems that can be successfully solved using the 2D-COS method. The chemometric methods mentioned above cannot provide correct spectra of pure components because of severe problem of rotational ambiguity derived from severe overlapping of the time-related profiles. Only when the information from SACPs in 2D-COS is used as additional constraints in MCR calculation, correct spectra can be obtained. That is to say, the SACP-based 2D-COS method provides intrinsic information which is crucial in the analysis of chromatographic-spectroscopic and analogous data even if the time-related profiles of different components overlap severely.

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